3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid

C10H7F3N2O2S — CID 67557176

IUPAC3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1-c1ccsc1C(=O)O
InChIInChI=1S/C10H7F3N2O2S/c1-15-6(4-7(14-15)10(11,12)13)5-2-3-18-8(5)9(16)17/h2-4H,1H3,(H,16,17)
InChIKeyLXRQQOMLYMLXNL-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.87
Rot. Bonds2

About 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid

3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid (PubChem CID 67557176) has the molecular formula C10H7F3N2O2S and a molecular weight of 276.24 g/mol. Its IUPAC name is 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid
PubChem CID67557176
Molecular FormulaC10H7F3N2O2S
Molecular Weight276.24 g/mol
Exact Mass276.02
IUPAC Name3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1-c1ccsc1C(=O)O
InChIInChI=1S/C10H7F3N2O2S/c1-15-6(4-7(14-15)10(11,12)13)5-2-3-18-8(5)9(16)17/h2-4H,1H3,(H,16,17)
InChIKeyLXRQQOMLYMLXNL-UHFFFAOYSA-N
XLogP2.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid (CID 67557176) is 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid is Cn1nc(C(F)(F)F)cc1-c1ccsc1C(=O)O.
What is the InChIKey of 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid?
The InChIKey is LXRQQOMLYMLXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2S/c1-15-6(4-7(14-15)10(11,12)13)5-2-3-18-8(5)9(16)17/h2-4H,1H3,(H,16,17).
What are the key properties of 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid?
3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid has a molecular weight of 276.24 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67557176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).